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Chemical ID: 5113466

Chemical ID:

5113466

Name [?]:

3-benzylsulfanyl-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole

SMILES [?]:

COc1ccc(cc1)c2nnc(n2c3ccccc3)SCc4ccccc4

InChi [?]:

InChI=1/C22H19N3OS/c1-26-20-14-12-18(13-15-20)21-23-24-22(25(21)19-10-6-3-7-11-19)27-16-17-8-4-2-5-9-17/h2-15H,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,17,24,26,16,18,23,27,15,19,5,7,4,8,21,22,6,14,3,9,12,10,11,13,2,20/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:27nCOCCCCCCCNNCNCCCCCCSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉N₃OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9513
Area:	592.588
Solvation:	-2.86344
Coulombic:	-24.0128

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	373.472
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.98
LogP (Chemaxon):	5.36

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value